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Title: O2 dissociation on M@Pt core-shell particles for 3d, 4d and 5d transition metals
Author: Jennings, Paul C.
Aleksandrov, Hristiyan A.
Neyman, Konstantin M.
Johnston, Roy L.
Keywords: Metalls de transició
Dissociació (Química)
Transition metals
Issue Date: 7-Jan-2015
Publisher: American Chemical Society
Abstract: Density functional theory calculations are performed to investigate oxygen dissociation on 38-atom truncated octahedron platinum-based particles. This study progresses our previous work (Jennings et al. Nanoscale, 2014, 6, 1153), where it was shown that flexibility of the outer Pt shell played a crucial role in facilitating fast oxygen dissociation. In this study, the effect of forming M@Pt (M core, Pt shell) particles for a range of metal cores (M = 3d, 4d, and 5d transition metals) is considered, with respect to O2 dissociation on the Pt(111) facets. We show that forming M@Pt particles with late transition metal cores results in favorable shell flexibility for very low O2 dissociation barriers. Conversely, alloying with early transition metals results in a more rigid Pt shell because of dominant M-Pt interactions, which prevent lowering of the dissociation barriers.
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It is part of: Journal of Physical Chemistry C, 2015, vol. 119, num. 20, p. 11031-11041
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ISSN: 1932-7447
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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